F01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.33Å | 1.39Å | |
| C6 | N3 | sing | 1.35Å | 1.41Å | |
| N1 | C7 | doub | 1.33Å | 1.37Å | |
| C7 | N2 | sing | 1.38Å | 1.32Å | |
| C7 | C8 | sing | 1.41Å | 1.38Å | |
| C8 | F1 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | doub | 1.35Å | 1.39Å | |
| C9 | N3 | sing | 1.36Å | 1.41Å | |
| N3 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | O4 | sing | 1.44Å | 1.45Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| O4 | C4 | sing | 1.44Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.55Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.55Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | N1 | 118.3° | 119.4° |
| O1 | C6 | N3 | 121.7° | 119.4° |
| N1 | C6 | N3 | 120.1° | 121.1° |
| C6 | N1 | C7 | 120.7° | 120.7° |
| C6 | N3 | C9 | 118.5° | 120.3° |
| C6 | N3 | C1 | 120.4° | 119.8° |
| N1 | C7 | N2 | 118.7° | 120.2° |
| N1 | C7 | C8 | 120.2° | 119.7° |
| N2 | C7 | C8 | 121.1° | 120.2° |
| C7 | N2 | HN2 | 110.0° | 120.0° |
| C7 | N2 | HN2A | 125.0° | 120.1° |
| C7 | C8 | F1 | 118.9° | 120.5° |
| C7 | C8 | C9 | 120.8° | 118.9° |
| F1 | C8 | C9 | 120.2° | 120.6° |
| C8 | C9 | N3 | 119.7° | 119.3° |
| C8 | C9 | H9 | 120.1° | 120.4° |
| C9 | N3 | C1 | 121.2° | 119.8° |
| N3 | C9 | H9 | 120.1° | 120.4° |
| N3 | C1 | O4 | 102.4° | 110.4° |
| N3 | C1 | C2 | 116.6° | 110.3° |
| N3 | C1 | H1 | 109.0° | 110.3° |
| O4 | C1 | C2 | 107.3° | 104.8° |
| C1 | O4 | C4 | 107.8° | 105.3° |
| O4 | C1 | H1 | 118.0° | 110.4° |
| C1 | C2 | C3 | 103.7° | 104.1° |
| C1 | C2 | O2 | 108.8° | 110.5° |
| C2 | C1 | H1 | 104.3° | 110.4° |
| C1 | C2 | H2 | 113.5° | 110.5° |
| O4 | C4 | C5 | 108.9° | 110.4° |
| O4 | C4 | C3 | 104.3° | 104.8° |
| O4 | C4 | H4 | 113.0° | 110.4° |
| C5 | C4 | C3 | 108.9° | 110.4° |
| C4 | C5 | O5 | 111.1° | 109.5° |
| C5 | C4 | H4 | 108.7° | 110.3° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| C4 | C5 | H5A | 108.6° | 109.5° |
| C4 | C3 | O3 | 110.0° | 110.5° |
| C4 | C3 | C2 | 102.4° | 104.1° |
| C3 | C4 | H4 | 113.0° | 110.5° |
| C4 | C3 | H3 | 114.2° | 110.5° |
| O5 | C5 | H5 | 109.0° | 109.5° |
| O5 | C5 | H5A | 108.6° | 109.4° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| O3 | C3 | C2 | 111.0° | 110.5° |
| O3 | C3 | H3 | 106.1° | 110.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C2 | O2 | 109.4° | 110.5° |
| C2 | C3 | H3 | 113.2° | 110.7° |
| C3 | C2 | H2 | 113.0° | 110.5° |
| O2 | C2 | H2 | 108.2° | 110.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| HN2 | N2 | HN2A | 125.0° | 119.9° |
| H5 | C5 | H5A | 110.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | N1 | N3 | 179.9° | 179.8° |
| O1 | C6 | N1 | C7 | 179.6° | 180.0° |
| O1 | C6 | N3 | C9 | 179.9° | 179.7° |
| O1 | C6 | N3 | C1 | 1.3° | 0.0° |
| C6 | N1 | C7 | N2 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 0.3° | 0.0° |
| N1 | C6 | N3 | C9 | 0.1° | 0.6° |
| N1 | C6 | N3 | C1 | 178.8° | 179.7° |
| N3 | C6 | N1 | C7 | 0.3° | 0.3° |
| C6 | N3 | C9 | C8 | 0.4° | 0.6° |
| C6 | N3 | C9 | C1 | 178.8° | 179.7° |
| C6 | N3 | C1 | O4 | 134.0° | 53.5° |
| C6 | N3 | C1 | C2 | 109.3° | 61.9° |
| C6 | N3 | C9 | H9 | 179.6° | 179.7° |
| C6 | N3 | C1 | H1 | 8.2° | 175.8° |
| N1 | C7 | N2 | C8 | 179.8° | 180.0° |
| N1 | C7 | C8 | F1 | 179.5° | 180.0° |
| N1 | C7 | C8 | C9 | 0.1° | 0.0° |
| N1 | C7 | N2 | HN2 | 180.0° | 0.0° |
| N1 | C7 | N2 | HN2A | 0.0° | 180.0° |
| N2 | C7 | C8 | F1 | 0.7° | 0.0° |
| N2 | C7 | C8 | C9 | 179.7° | 180.0° |
| C7 | N2 | HN2 | HN2A | 180.0° | 180.0° |
| C7 | C8 | F1 | C9 | 179.6° | 179.9° |
| C7 | C8 | C9 | N3 | 0.4° | 0.3° |
| C8 | C7 | N2 | HN2 | 0.2° | 180.0° |
| C8 | C7 | N2 | HN2A | 179.8° | 0.0° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| F1 | C8 | C9 | N3 | 179.2° | 179.7° |
| F1 | C8 | C9 | H9 | 0.8° | 0.0° |
| C8 | C9 | N3 | H9 | 180.0° | 179.7° |
| C8 | C9 | N3 | C1 | 179.2° | 179.7° |
| C9 | N3 | C1 | O4 | 44.8° | 126.2° |
| C9 | N3 | C1 | C2 | 71.9° | 118.4° |
| C9 | N3 | C1 | H1 | 170.5° | 3.9° |
| N3 | C1 | O4 | C2 | 123.2° | 118.8° |
| N3 | C1 | O4 | H1 | 119.6° | 122.3° |
| N3 | C1 | C2 | H1 | 120.1° | 122.2° |
| N3 | C1 | O4 | C4 | 136.7° | 159.3° |
| N3 | C1 | C2 | C3 | 103.0° | 142.8° |
| N3 | C1 | C2 | O2 | 140.6° | 98.5° |
| C1 | N3 | C9 | H9 | 0.8° | 0.0° |
| N3 | C1 | C2 | H2 | 20.0° | 24.2° |
| O4 | C1 | C2 | H1 | 125.9° | 118.9° |
| C1 | O4 | C4 | C5 | 148.7° | 159.4° |
| C1 | O4 | C4 | C3 | 32.6° | 40.5° |
| O4 | C1 | C2 | C3 | 11.0° | 24.0° |
| O4 | C1 | C2 | O2 | 105.4° | 142.6° |
| C1 | O4 | C4 | H4 | 90.5° | 78.4° |
| O4 | C1 | C2 | H2 | 134.0° | 94.6° |
| C2 | C1 | O4 | C4 | 13.5° | 40.5° |
| C1 | C2 | C3 | C4 | 29.5° | 0.0° |
| C1 | C2 | C3 | O3 | 146.9° | 118.6° |
| C1 | C2 | C3 | O2 | 116.0° | 118.6° |
| C1 | C2 | C3 | H2 | 123.3° | 118.6° |
| C1 | C2 | O2 | H2 | 123.8° | 122.7° |
| C1 | C2 | C3 | H3 | 93.9° | 118.7° |
| C1 | C2 | O2 | HO2 | 19.2° | 180.0° |
| O4 | C4 | C5 | C3 | 113.1° | 115.4° |
| O4 | C4 | C5 | H4 | 123.5° | 122.3° |
| O4 | C4 | C3 | H4 | 123.1° | 118.9° |
| O4 | C4 | C5 | O5 | 63.7° | 66.5° |
| O4 | C4 | C3 | O3 | 156.6° | 142.6° |
| O4 | C4 | C3 | C2 | 38.5° | 24.0° |
| C4 | O4 | C1 | H1 | 103.7° | 78.4° |
| O4 | C4 | C5 | H5 | 56.3° | 173.5° |
| O4 | C4 | C5 | H5A | 177.0° | 53.5° |
| O4 | C4 | C3 | H3 | 84.3° | 94.8° |
| C5 | C4 | C3 | H4 | 120.8° | 122.3° |
| C4 | C5 | O5 | H5 | 120.0° | 120.0° |
| C4 | C5 | O5 | H5A | 119.3° | 120.0° |
| C5 | C4 | C3 | O3 | 87.3° | 98.6° |
| C5 | C4 | C3 | C2 | 154.6° | 142.8° |
| C4 | C5 | H5 | H5A | 119.3° | 120.0° |
| C4 | C5 | O5 | HO5 | 71.1° | 180.0° |
| C5 | C4 | C3 | H3 | 31.8° | 24.0° |
| C3 | C4 | C5 | O5 | 49.4° | 178.2° |
| C4 | C3 | O3 | C2 | 112.7° | 114.6° |
| C4 | C3 | O3 | H3 | 123.9° | 122.6° |
| C4 | C3 | C2 | H3 | 123.4° | 118.7° |
| C4 | C3 | C2 | O2 | 86.4° | 118.6° |
| C3 | C4 | C5 | H5 | 169.4° | 58.2° |
| C3 | C4 | C5 | H5A | 69.9° | 61.9° |
| C4 | C3 | O3 | HO3 | 28.9° | 61.4° |
| C4 | C3 | C2 | H2 | 152.9° | 118.6° |
| O5 | C5 | C4 | H4 | 172.8° | 55.8° |
| O5 | C5 | H5 | H5A | 119.4° | 119.9° |
| O3 | C3 | C2 | H3 | 119.2° | 122.7° |
| O3 | C3 | C2 | O2 | 31.0° | 0.0° |
| O3 | C3 | C4 | H4 | 33.5° | 23.7° |
| O3 | C3 | C2 | H2 | 89.7° | 122.7° |
| C3 | C2 | O2 | H2 | 123.5° | 122.7° |
| C3 | C2 | C1 | H1 | 136.9° | 94.9° |
| C2 | C3 | C4 | H4 | 84.6° | 94.9° |
| C2 | C3 | O3 | HO3 | 83.8° | 176.0° |
| C3 | C2 | O2 | HO2 | 93.4° | 65.3° |
| O2 | C2 | C1 | H1 | 20.5° | 23.7° |
| O2 | C2 | C3 | H3 | 150.1° | 122.7° |
| H1 | C1 | C2 | H2 | 100.1° | 146.4° |
| H4 | C4 | C5 | H5 | 67.2° | 64.2° |
| H4 | C4 | C5 | H5A | 53.5° | 175.7° |
| H4 | C4 | C3 | H3 | 152.6° | 146.3° |
| H5 | C5 | O5 | HO5 | 168.9° | 60.0° |
| H5A | C5 | O5 | HO5 | 48.3° | 60.0° |
| H3 | C3 | O3 | HO3 | 152.8° | 61.2° |
| H3 | C3 | C2 | H2 | 29.5° | 0.1° |
| H2 | C2 | O2 | HO2 | 143.0° | 57.3° |
